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MMsINC code: MMs01036904

Type: Ionized
Formula: C₂₀H₂₆ClN₄O+

SMILES:

Clc1cc2c3N=CN(CCC[NH+](C)C4CCCCC4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C20H25ClN4O/c1-24(15-6-3-2-4-7-15)10-5-11-25-13-22-18-16-12-14(21)8-9-17(16)23-19(18)20(25)26/h8-9,12-13,15,23H,2-7,10-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3824 kcal/mol

Physical Properties
Molecular Weight: 373.908 g/mol	logS: -4.70526	SlogP: 3.1744	Reactive groups: 0

Topological Properties
Globularity: 0.0415065	Sterimol/B1: 2.23133	Sterimol/B2: 3.00508	Sterimol/B3: 5.28496
Sterimol/B4: 5.37432	Sterimol/L: 21.1217

Surface and Volume Properties
Accessible surface: 649.46	Positive charged surface: 434.108	Negative charged surface: 209.649	Volume: 365
Hydrophobic surface: 520.495	Hydrophilic surface: 128.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01036903
CHEMDIV-ZINC06809354